%chk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF68/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyridaphenthion CONF68 water 0 1 S 1.0597759963 -1.6214519109 2.1133993701 P 1.9567559601 -0.2994710002 1.0593042197 O 1.3804576757 1.2321710232 1.1386146010 O 2.0782169896 -0.5600336233 -0.5040773783 O 3.4248827835 0.1212638877 1.4977503117 O -3.4813992029 2.5931213867 -0.5439717890 N -1.7944491352 1.0874388547 -0.3031384256 N -0.5698896520 0.7291499568 0.0931523316 C -2.5161042262 0.0572413478 -0.9802226218 C 0.1457829663 1.5856687439 0.7181279188 C -2.3592021352 2.3304806493 -0.1232792632 C -0.2841487542 2.9112256041 1.0070655806 C -1.5118650000 3.2648972599 0.5879668689 C -3.6464474202 -0.4893667851 -0.3923549754 C -2.0495784904 -0.4062254770 -2.2005953512 C 1.4324606604 -1.6582637273 -1.1861587804 C 4.3707959494 -0.8492801625 1.9983460659 C -4.3169865275 -1.5167629389 -1.0392934449 C -2.7223014151 -1.4392194313 -2.8374412324 C -3.8561430450 -1.9930164457 -2.2596436216 C 1.5606480166 -1.4220320647 -2.6677403661 C 4.7849504392 -1.8632615947 0.9592501002 H 0.3626683774 3.5951004947 1.5394835432 H -1.9043712726 4.2566068534 0.7657421773 H -3.9917790599 -0.1303691176 0.5684318638 H -1.1682584812 0.0313091460 -2.6509208288 H 1.9203581977 -2.5887208901 -0.8928990057 H 0.3857902597 -1.7112509560 -0.8876252683 H 5.2225630755 -0.2547636303 2.3211997272 H 3.9474341979 -1.3377377990 2.8778314684 H -5.1969671134 -1.9497198941 -0.5830411027 H -2.3595907764 -1.8070144178 -3.7880122745 H -4.3799846359 -2.7969294092 -2.7586878472 H 1.0668847882 -2.2361759799 -3.1980535205 H 1.0838071264 -0.4891895813 -2.9688471334 H 2.6031582726 -1.3995879963 -2.9851461653 H 5.5911800268 -2.4721907005 1.3695994029 H 3.9717125136 -2.5396022482 0.6919656141 H 5.1567752159 -1.3848555065 0.0530651236 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF68/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Pyridaphenthion CONF68 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF68/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Pyridaphenthion CONF68 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF68/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Pyridaphenthion CONF68 water 0 1